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ENAMINE-ZINC03383810

 MMsINC code: MMs01408824
Type: Neutral
Formula: C20H21N3O7S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2
)cc1
InChI:   InChI=1/C20H21N3O7S/c24-19(14-30-20(25)15-4-8-17(9-5-15)23(26)27)21-16-6-10-18(11-7-16)31(28,29)22-12-2-1-3-13-22/h4-11H,1-3,12-14H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.468 g/mol  logS: -5.22098  SlogP: 2.5649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022243  Sterimol/B1: 3.00322  Sterimol/B2: 3.90784  Sterimol/B3: 4.93396
  Sterimol/B4: 5.98779  Sterimol/L: 23.2604 
 
 Surface and Volume Properties
  Accessible surface: 706.649  Positive charged surface: 392.504  Negative charged surface: 314.146  Volume: 382.75
  Hydrophobic surface: 488.785  Hydrophilic surface: 217.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.